2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C13H16N2OS — CID 90404131

IUPAC2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1C(C)C
InChIInChI=1S/C13H16N2OS/c1-8(2)10-5-4-9(3)6-11(10)15-12(16)7-17-13(15)14/h4-6,8,14H,7H2,1-3H3/b14-13-
InChIKeyIVJUCAOBJHRPNZ-YPKPFQOOSA-N
MW248.35 g/mol
LogP3.13
Rot. Bonds2

About 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 90404131) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
PubChem CID90404131
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1C(C)C
InChIInChI=1S/C13H16N2OS/c1-8(2)10-5-4-9(3)6-11(10)15-12(16)7-17-13(15)14/h4-6,8,14H,7H2,1-3H3/b14-13-
InChIKeyIVJUCAOBJHRPNZ-YPKPFQOOSA-N
XLogP3.13
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 90404131) is 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1C(C)C.
What is the InChIKey of 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is IVJUCAOBJHRPNZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8(2)10-5-4-9(3)6-11(10)15-12(16)7-17-13(15)14/h4-6,8,14H,7H2,1-3H3/b14-13-.
What are the key properties of 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 248.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 90404131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).